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Tritriacontane
- Family: Plantae - Cupressaceae
- Kingdom: Plantae
-
Class: Alkane
- Subclass: N-Alkane
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
|---|---|
| InChI | InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3 |
| InChIKey | SUJUOAZFECLBOA-UHFFFAOYSA-N |
| Formula | C33H68 |
| HBA | 0 |
| HBD | 0 |
| MW | 464.91 |
| Rotatable Bonds | 30 |
| TPSA | 0.0 |
| LogP | 13.12 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 464.53 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cupressus dupreziana | Cupressaceae | Plantae | 329083 |
Showing of synonyms
Tritriacontane
N-Tritriacontane
630-05-7
CHEBI:9751
DTXSID5075444
HSDB 8363
CH3-[CH2]31-CH3
CH3-(CH2)31-CH3
DTXCID8043604
686-232-9
Sujuoazfeclboa-uhfffaoysa-n
MFCD00010187
4Y81Q52008
UNII-4Y81Q52008
Tritriacontane, 98%
Tritriacontane, analytical standard
LMFA11000590
N-C-33
HY-W540836
BS-49205
Tritriacontane, purum, >=97.0% (GC)
NS00010792
T0968
C08393
T72740
Q151134
BBB0CE2D-089E-4B4E-9705-7FA899DCAF8B
- Piovetti L, Yani A, et al. (1981). Waxes of cupressus dupreziana and cupressus sempervirens. Phytochemistry,1981,20(5),1135-1136. [View]
Pubchem:
12411
Cas:
630-05-7
Zinc:
ZINC000006920432
Kegg Ligand:
C08393
Chebi:
9751
Nmrshiftdb2:
60018851
Comptox:
DTXSID5075444
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.33
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.84
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -4.32
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 3.37
- Plasma Protein Binding
- 32.46
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.33
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.4
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.14
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.13
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -78.37
- Rat (Acute)
- 1.29
- Rat (Chronic Oral)
- 3.29
- Fathead Minnow
- 4.83
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 479.37
- Hydration Free Energy
- -2.37
- Log(D) at pH=7.4
- 9.58
- Log(P)
- 18.03
- Log S
- -7.31
- Log(Vapor Pressure)
- -9.18
- Melting Point
- 69.21
- pKa Acid
- 13.16
- pKa Basic
- 8.84
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 2 | 0.7852 |
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 2 | 0.7852 |